3-chloro-N-(3-chloro-4-fluorophenyl)propanamide

• ChemBase ID: 60519
• Molecular Formular: C9H8Cl2FNO
• Molecular Mass: 236.0703232
• Monoisotopic Mass: 234.99669746
• SMILES: C(=O)(Nc1cc(c(cc1)F)Cl)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C9H8Cl2FNO/c10-4-3-9(14)13-6-1-2-8(12)7(11)5-6/h1-2,5H,3-4H2,(H,13,14)
• InChIKey: VJQJGNHCAHOAMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3-chloro-4-fluorophenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(3-chloro-4-fluorophenyl)propanamide
• Synonyms: 3-Chloro-N-(3-chloro-4-fluorophenyl)propanamide

Database IDs

• CAS Number: 131605-66-8
• MDL Number: MFCD01213651
• PubChem SID: 162026260
• PubChem CID: 4581787

CALCULATED PROPERTIES

• Acid pKa: 14.079178
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7320592
• LogD (pH = 7.4): 2.7320592
• Log P: 2.7320592
• Molar Refractivity: 55.3948 cm^3
• Polarizability: 20.597658 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false